Synthesis, molecular structure, spectral investigation on (E)-1-(4-bromophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one

Asiri, Abdullah M.; Karabacak, M.; Sakthivel, S.; Al‐Youbi, Abdulrahman O.; Muthu, S.; Hamed, Shukkur A.; Renuga, S.; Alagesan, T.

doi:10.1016/j.molstruc.2015.08.047

Cited by 11 publications

(5 citation statements)

References 48 publications

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“…( ) values for 4M1PMS and 4BPMS were found to be´-12.74 10 esu 30 and´-14.96 10 esu. 30 The order of magnitude b were comparable with those of other chalcone derivatives [27,57,58] and found 36.5 times (4M1PMS) and 43 times (4BPMS) that of urea [59] (3.48´-10 esu 31 ). All the electronic contribution NLO parameters were compared and depicted in table 4.…”

Section: Electronic Contributions: Nlo Activitysupporting

confidence: 69%

A long-chain based bromo and methyl substituted chalcone derivatives; experimental and theoretical approach on nonlinear optical single crystals

Parol

Upadhyaya

Prabhu

et al. 2020

Mater. Res. Express

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In the present work, growth of single crystals of chalcone derivatives {4-[(1E)-3-(4-methylphenyl)-3oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate} (4M1PMS) and {4-[(1E)-3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]phenyl4-methylbenzene-1-sulfonate} (4BPMS), at room temperature is reported. The spectroscopic techniques are used to identify the presence of functional groups in the materials. The single-crystal XRD and powder XRD analysis reveals that 4M1PMS belongs to noncentrosymmetric (P2 2 2 1 1 1 ) and 4BPMS belongs to centrosymmetric P n 2 1 ( ) / crystalline system. The molecular structures exhibit C-HKO and π...π intermolecular interactions. From UV/VIS/NIR spectroscopic studies, it is found that both samples have bathochromic shifts in linear absorbance (cut-off region) spectra. The broad emission region involved in several sharp emission peaks in blue region, exhibits a blue light emission property, as observed from photoluminescence study, in both the samples. The thermal stability of the materials were studied by TGA/DTA techniques and crystals were thermally stable until the melting point. In NLO study, 4M1PMS crystal has shown SHG efficiency 2.2 times that of KDP crystal. In addition, electronic contribution in hyperpolarizability (first order and second order) tensors of both the compounds were computed theoretically by M06-2X functional at DFT level. The open/closed aperture Z-scan technique were performed to evaluate third order nonlinear optical materials by measuring experimental parameters such as nonlinear absorption/refraction and calculate second-order hyperpolarizability with corresponding third-order nonlinear optical susceptibility c 3 ( ) ( ) of 4M1PMS and 4BPMS. The surface damage threshold studies of 4M1PMS and 4BPMS were performed by Q-switched Nd:YAG laser at 532 nm.

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Section: Electronic Contributions: Nlo Activitysupporting

confidence: 69%

A long-chain based bromo and methyl substituted chalcone derivatives; experimental and theoretical approach on nonlinear optical single crystals

Parol

Upadhyaya

Prabhu

et al. 2020

Mater. Res. Express

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“…Substituted 1,3-diaryl-2-propene-1-ones 3 were prepared according to a procedure described elsewhere in the literature [ 46 , 47 , 48 , 49 , 50 , 51 ]. α-Phthalimido- o -toluic acid ( 8 ) and α-phthalimido- o -toluyl chloride ( 9 ) were prepared according to the literature [ 36 ].…”

Section: Methodsmentioning

confidence: 99%

Novel Potent and Selective DPP-4 Inhibitors: Design, Synthesis and Molecular Docking Study of Dihydropyrimidine Phthalimide Hybrids

et al. 2021

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Background: Dipeptidyl peptidase-4 (DPP-4) inhibitors have emerged as anti-hyperglycemic agents that improve glycemic control in type 2 diabetic patients, either as monotherapy or in combination with other antidiabetic drugs. Methods: A novel series of dihydropyrimidine phthalimide hybrids was synthesized and evaluated for their in vitro and in vivo DPP-4 inhibition activity and selectivity using alogliptin as reference. Oral glucose tolerance test was assessed in type 2 diabetic rats after chronic treatment with the synthesized hybrids ± metformin. Cytotoxicity and antioxidant assays were performed. Additionally, molecular docking study with DPP-4 and structure activity relationship of the novel hybrids were also studied. Results: Among the synthesized hybrids, 10g,10i, 10e, 10d and 10b had stronger in vitro DPP-4 inhibitory activity than alogliptin. Moreover, an in vivo DPP-4 inhibition assay revealed that 10g and 10i have the strongest and the most extended blood DPP-4 inhibitory activity compared to alogliptin. In type 2 diabetic rats, hybrids 10g, 10i and 10e exhibited better glycemic control than alogliptin, an effect that further supported by metformin combination. Finally, 10j, 10e, 10h and 10d had the highest radical scavenging activity in DPPH assay. Conclusions: Hybrids 10g, 10i and 10e are potent DPP-4 inhibitors which may be beneficial for T2DM treatment.

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“…We have reported the reliability of CNT(C56H16) in drug delivery systems. [50] The quantum chemical calculations have been carried out using the density functional theory (DFT) at the B3LYP/6-31G (d, p) level of theory by the Gaussian 03 program for the optimization of the Propofol, CNT (C56H16), and complex CNT(C56H16)/Propofol. The relevant structures and plots are created by Gauss-View, a popular G.U.I.…”

Section: Non-bonded Interaction Of Cnt (C56h16) With An Anesthetic Ag...mentioning

confidence: 99%

Time‐Dependent Density Functional Theory, AIM Analysis, NLO, and Thermodynamic Properties of Propofol and Adsorption Effects of Propofol Drug over Carbon Nanotube (C56H16) as the Factor of Drug Delivery System

Dwivedi¹,

Narayan²,

Singh

et al. 2023

Macromolecular Symposia

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This article presents a comprehensive quantum chemical study of the Propofol molecule using the Density Functional Theory (DFT). The UV (Ultra Violet)plots, Non-Linear Optical (NLO) properties' calculations, and Density Of State (DOS) plots are studied with the help of DFT using 6-311G (d, p) as the basis set. Quantum Theory of Atoms in Molecules (QTAIM) analysis shows weak intramolecular interactions of CH….O. The NLO calculations show that the molecule is a good candidate as a future nonlinear optical material. The parameters of NLO Propofol and Propofol (CH2)n, n = 1-5 are also calculated with the same level theory. During this study, we have mainly focused on the profile of its electronic properties, the vital vibrational modes during movement in the isolated gas phase, and a better understanding of the unbound interaction between drug propofol and carbon nanotubes [C56H16].

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Synthesis, molecular structure, spectral investigation on (E)-1-(4-bromophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one

Cited by 11 publications

References 48 publications

A long-chain based bromo and methyl substituted chalcone derivatives; experimental and theoretical approach on nonlinear optical single crystals

A long-chain based bromo and methyl substituted chalcone derivatives; experimental and theoretical approach on nonlinear optical single crystals

Novel Potent and Selective DPP-4 Inhibitors: Design, Synthesis and Molecular Docking Study of Dihydropyrimidine Phthalimide Hybrids

Time‐Dependent Density Functional Theory, AIM Analysis, NLO, and Thermodynamic Properties of Propofol and Adsorption Effects of Propofol Drug over Carbon Nanotube (C56H16) as the Factor of Drug Delivery System

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